3-[(4aR,7aS)-4-[(4-acetylphenyl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanoic acid

• ChemBase编号: 400782
• 分子式: C18H24N2O5S
• 平均质量: 380.45856
• 单一同位素质量: 380.14059288
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1ccc(C(=O)C)cc1
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C18H24N2O5S/c1-13(21)15-4-2-14(3-5-15)10-20-9-8-19(7-6-18(22)23)16-11-26(24,25)12-17(16)20/h2-5,16-17H,6-12H2,1H3,(H,22,23)/t16-,17+/m1/s1
• InChIKey: GFVUVSCMGRRTFF-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aR,7aS)-4-[(4-acetylphenyl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• IUPAC传统名: 3-[(4aR,7aS)-4-[(4-acetylphenyl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• 别名: 3-[(4aR*,7aS*)-4-(4-acetylbenzyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.0980935
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5434415
• LogD (pH = 7.4): -3.5195203
• Log P: -2.450594
• 摩尔折射率: 96.7798 cm^3
• 极化性: 38.80659 Å^3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.4
• LOG S: -3.7
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 6